3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea

C22H24ClN5O2 — CID 11633262

IUPAC3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
SMILESCOc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(NC(C)C)n2)cc1
InChIInChI=1S/C22H24ClN5O2/c1-15(2)26-21-24-13-12-20(27-21)28(17-8-10-18(30-3)11-9-17)22(29)25-14-16-6-4-5-7-19(16)23/h4-13,15H,14H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyJQTLOPYARSABOF-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.01
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea

3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea (PubChem CID 11633262) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
PubChem CID11633262
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
SMILESCOc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(NC(C)C)n2)cc1
InChIInChI=1S/C22H24ClN5O2/c1-15(2)26-21-24-13-12-20(27-21)28(17-8-10-18(30-3)11-9-17)22(29)25-14-16-6-4-5-7-19(16)23/h4-13,15H,14H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyJQTLOPYARSABOF-UHFFFAOYSA-N
XLogP5.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea (CID 11633262) is 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea is COc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(NC(C)C)n2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
The InChIKey is JQTLOPYARSABOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-15(2)26-21-24-13-12-20(27-21)28(17-8-10-18(30-3)11-9-17)22(29)25-14-16-6-4-5-7-19(16)23/h4-13,15H,14H2,1-3H3,(H,25,29)(H,24,26,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea?
3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea has a molecular weight of 425.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 11633262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).